[muddocktor]

On a side note, since the Gromacs have never made it beyond -advmethods and did not crash our machines, I wonder if they were not producing valid data for Pande Group? Good points but not if they don't return valid data.

They are good points if running -advmethods is helping Pandegroup get Gromacs working correctly to return valid data, even if the earlier runs showed up as being defective somehow. Running -advmethods gives them a chance to get Gromacs out in controlled wide circulation and I know that at least some of the Gromacs work is doing simulations that have already been done with Tinker in order to check the validity of the data that Gromacs is returning.